2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

C26H28FN7O4 — CID 118978873

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C(C)(C)O)nc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C26H28FN7O4/c1-15(35)24(36)34-9-8-21(19(27)13-34)38-20-6-4-16(10-17(20)11-28)23-30-14-31-25(33-23)32-18-5-7-22(29-12-18)26(2,3)37/h4-7,10,12,14-15,19,21,35,37H,8-9,13H2,1-3H3,(H,30,31,32,33)/t15-,19+,21-/m0/s1
InChIKeyHZCTUVOMFAAAFJ-DLVCFXQMSA-N
MW521.55 g/mol
LogP2.47
Rot. Bonds7

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978873) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118978873
Molecular FormulaC26H28FN7O4
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C(C)(C)O)nc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C26H28FN7O4/c1-15(35)24(36)34-9-8-21(19(27)13-34)38-20-6-4-16(10-17(20)11-28)23-30-14-31-25(33-23)32-18-5-7-22(29-12-18)26(2,3)37/h4-7,10,12,14-15,19,21,35,37H,8-9,13H2,1-3H3,(H,30,31,32,33)/t15-,19+,21-/m0/s1
InChIKeyHZCTUVOMFAAAFJ-DLVCFXQMSA-N
XLogP2.47
TPSA157.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978873) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C(C)(C)O)nc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is HZCTUVOMFAAAFJ-DLVCFXQMSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-15(35)24(36)34-9-8-21(19(27)13-34)38-20-6-4-16(10-17(20)11-28)23-30-14-31-25(33-23)32-18-5-7-22(29-12-18)26(2,3)37/h4-7,10,12,14-15,19,21,35,37H,8-9,13H2,1-3H3,(H,30,31,32,33)/t15-,19+,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 521.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).